N-({1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase编号: 838475
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(C(=O)NCC2CN(Cc3cc(OCC)ccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: CCOc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H32N2O4/c1-4-30-20-10-5-8-18(14-20)16-26-13-7-9-19(17-26)15-25-24(27)21-11-6-12-22(28-2)23(21)29-3/h5-6,8,10-12,14,19H,4,7,9,13,15-17H2,1-3H3,(H,25,27)
• InChIKey: WXJZEYLYZUGOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-{[1-(3-ethoxybenzyl)-3-piperidinyl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2996744
• LogD (pH = 7.4): 2.0488377
• Log P: 3.184793
• 摩尔折射率: 118.9542 cm^3
• 极化性: 45.836926 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.32
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5